(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid

C34H35N3O3 — CID 167005548

IUPAC(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCCC#N)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C34H35N3O3/c1-25-21-29(24-37-19-8-6-15-32(37)34(38)39)33(40-20-9-3-7-18-35)22-28(25)17-16-27-13-10-14-30(31(27)23-36)26-11-4-2-5-12-26/h2,4-5,10-14,16-17,21-22,32H,3,6-9,15,19-20,24H2,1H3,(H,38,39)/b17-16+/t32-/m0/s1
InChIKeyAUAUNIFEHADNSW-QMVZMEBMSA-N
MW533.67 g/mol
LogP7.22
Rot. Bonds11

About (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005548) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID167005548
Molecular FormulaC34H35N3O3
Molecular Weight533.67 g/mol
Exact Mass533.27
IUPAC Name(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCCC#N)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C34H35N3O3/c1-25-21-29(24-37-19-8-6-15-32(37)34(38)39)33(40-20-9-3-7-18-35)22-28(25)17-16-27-13-10-14-30(31(27)23-36)26-11-4-2-5-12-26/h2,4-5,10-14,16-17,21-22,32H,3,6-9,15,19-20,24H2,1H3,(H,38,39)/b17-16+/t32-/m0/s1
InChIKeyAUAUNIFEHADNSW-QMVZMEBMSA-N
XLogP7.22
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
CID 167005550
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 177068521
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
(2S)-1-[[2-(4-cyanobutoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434916
(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291513
1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291077
(2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 177068463
(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005248

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 167005548) is (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCCC#N)cc1/C=C/c1cccc(-c2ccccc2)c1C#N.
What is the InChIKey of (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is AUAUNIFEHADNSW-QMVZMEBMSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-25-21-29(24-37-19-8-6-15-32(37)34(38)39)33(40-20-9-3-7-18-35)22-28(25)17-16-27-13-10-14-30(31(27)23-36)26-11-4-2-5-12-26/h2,4-5,10-14,16-17,21-22,32H,3,6-9,15,19-20,24H2,1H3,(H,38,39)/b17-16+/t32-/m0/s1.
What are the key properties of (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 533.67 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).